CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17420 (6366)

Formula C₂₉H₃₇N₉O₁₂

MW 703.66

InChIKey RXWVHRYZTWZATH-HCRZFQNINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 50

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 21

HB_Donor 12

HB_Acceptor 12

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -5.32

logP 0.5201

PSA 344.36

MR 178.648

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -474.73552

PM7_Total_Energy_ev -9283.53669

PM7_Electronic_Energy_ev -102758.05626

PM7_Dipole_Debye 9.84868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.6

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 585.04

PM7_COSMO_Volue_cubic_ang 800.64

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 7.6

PM7_Energy_Gap_ev 7.557

PM7_Global_Hardness_ev 3.7785

PM7_Global_Softness_ev 0.2646552864893476

PM7_Chemical_Potential_ev -3.8215

PM7_Electronigativity_ev 3.8215

PM7_Back_Donation_Energy_ev -0.944625

PM7_Electrophilicity_ev 1.9324946738123594

OPENEYE_Name (2~{S})-2-[[(4~{S})-4-[[(4~{S})-4-[[4-[[(6~{S})-2-amino-4-oxo-5,6,7,8-tetrahydro-3~{H}-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]pentanedioic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2

Canonical_SMILES O=C(N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N

InChI 1/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/f/h32,34-36,38,41,45,47,49H,30H2

InChI_3D 1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1

AuxInfo 1/1/N:1,2,3,4,25,24,26,21,20,22,23,18,5,6,19,28,29,27,13,12,14,7,8,11,9,16,17,15,10,34,35,32,31,37,38,36,30,33,42,41,43,47,40,39,45,49,46,50,44,48/E:(1,2)(3,4)(41,42)(45,46)(47,48)(49,50)/F:1,2,3,4,25,24,26,21,20,22,23,18,5,6,19,28,29,27,13,12,14,7,8,11,9,16,17,15,10,34,35,32,31,37,38,36,30,33,42,41,47,43,40,39,49,45,50,46,48,44/E:(1,2)(3,4)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;;;;;;;s18;s12;s13;s14;s19;s20;s21;s22;s15s24;s16s25;s17s26;s8d10;s7s19;s8s18;s9s10;s10;s6s23;s11s27;s12s28;s13s29;d9;d11;d12;d13;d14;d15;d16;d17;s14;s15;s16;s17;s1;s2;s3;s4;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s31;s32;s33;s34;s34;s35;s36;s37;s38;s47;s48;s49;s50;/rC:1.3467,-3.949,0;.0198,-5.0667,0;.6991,-3.1802,0;-.6278,-4.2979,0;1.0038,-4.8884,0;-.2914,-3.3508,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;1.648,-5.6532,0;3.8847,-9.6528,0;6.0371,-12.416,0;8.2738,-16.4157,0;1.1872,-8.0026,0;6.2782,-9.5979,0;5.5762,-14.7654,0;0,1.0057,0;;3.2405,-8.888,0;5.3928,-11.6512,0;7.6295,-15.6508,0;-.5954,-1.6456,0;2.5962,-8.1232,0;4.7486,-10.8864,0;6.9853,-14.886,0;1.952,-7.3584,0;5.5134,-10.2421,0;6.3411,-14.1212,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;-.9357,-2.5859,0;1.3078,-6.5935,0;4.8692,-9.4773,0;5.6968,-13.3564,0;2.6037,-1.4989,0;2.6325,-5.4777,0;3.5445,-10.5932,0;7.0215,-12.2405,0;7.9335,-17.356,0;.2468,-7.6623,0;6.1027,-8.6134,0;4.6359,-14.4252,0;9.2583,-16.2402,0;1.3627,-8.9871,0;7.2186,-9.9381,0;5.7518,-15.7499,0;1.8391,-3.8619,0;-.1497,-5.5372,0;.8707,-2.7105,0;-1.1198,-4.3871,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;2.8581,-9.2101,0;3.6229,-8.5659,0;5.7752,-11.3291,0;5.0104,-11.9733,0;7.2471,-15.973,0;8.012,-15.3287,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;2.2138,-8.4453,0;2.9786,-7.8011,0;4.4265,-10.504,0;4.3662,-11.2085,0;6.6029,-15.2081,0;7.3677,-14.5639,0;2.3344,-7.0362,0;5.8355,-10.6246,0;6.7235,-13.7991,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.4279,-2.6737,0;.8155,-6.6813,0;5.0393,-9.0071,0;5.2046,-13.4441,0;9.5804,-16.6226,0;.9803,-9.3092,0;7.601,-9.616,0;5.3693,-16.072,0;

Duplicates ChEBI17420

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17420.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17420.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17420.sdf

Formula	C₂₉H₃₇N₉O₁₂
MW	703.66
InChIKey	RXWVHRYZTWZATH-HCRZFQNINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	50
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	21
HB_Donor	12
HB_Acceptor	12
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-5.32
logP	0.5201
PSA	344.36
MR	178.648
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-474.73552
PM7_Total_Energy_ev	-9283.53669
PM7_Electronic_Energy_ev	-102758.05626
PM7_Dipole_Debye	9.84868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.6
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	585.04
PM7_COSMO_Volue_cubic_ang	800.64
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	7.6
PM7_Energy_Gap_ev	7.557
PM7_Global_Hardness_ev	3.7785
PM7_Global_Softness_ev	0.2646552864893476
PM7_Chemical_Potential_ev	-3.8215
PM7_Electronigativity_ev	3.8215
PM7_Back_Donation_Energy_ev	-0.944625
PM7_Electrophilicity_ev	1.9324946738123594
OPENEYE_Name	(2~{S})-2-[[(4~{S})-4-[[(4~{S})-4-[[4-[[(6~{S})-2-amino-4-oxo-5,6,7,8-tetrahydro-3~{H}-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCC(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2
Canonical_SMILES	O=C(N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1)c(=O)[nH]c(n2)N
InChI	1/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/f/h32,34-36,38,41,45,47,49H,30H2
InChI_3D	1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1
AuxInfo	1/1/N:1,2,3,4,25,24,26,21,20,22,23,18,5,6,19,28,29,27,13,12,14,7,8,11,9,16,17,15,10,34,35,32,31,37,38,36,30,33,42,41,43,47,40,39,45,49,46,50,44,48/E:(1,2)(3,4)(41,42)(45,46)(47,48)(49,50)/F:1,2,3,4,25,24,26,21,20,22,23,18,5,6,19,28,29,27,13,12,14,7,8,11,9,16,17,15,10,34,35,32,31,37,38,36,30,33,42,41,47,43,40,39,49,45,50,46,48,44/E:(1,2)(3,4)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;;;;;;;;s18;s12;s13;s14;s19;s20;s21;s22;s15s24;s16s25;s17s26;s8d10;s7s19;s8s18;s9s10;s10;s6s23;s11s27;s12s28;s13s29;d9;d11;d12;d13;d14;d15;d16;d17;s14;s15;s16;s17;s1;s2;s3;s4;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s31;s32;s33;s34;s34;s35;s36;s37;s38;s47;s48;s49;s50;/rC:1.3467,-3.949,0;.0198,-5.0667,0;.6991,-3.1802,0;-.6278,-4.2979,0;1.0038,-4.8884,0;-.2914,-3.3508,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;1.648,-5.6532,0;3.8847,-9.6528,0;6.0371,-12.416,0;8.2738,-16.4157,0;1.1872,-8.0026,0;6.2782,-9.5979,0;5.5762,-14.7654,0;0,1.0057,0;;3.2405,-8.888,0;5.3928,-11.6512,0;7.6295,-15.6508,0;-.5954,-1.6456,0;2.5962,-8.1232,0;4.7486,-10.8864,0;6.9853,-14.886,0;1.952,-7.3584,0;5.5134,-10.2421,0;6.3411,-14.1212,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;-.9357,-2.5859,0;1.3078,-6.5935,0;4.8692,-9.4773,0;5.6968,-13.3564,0;2.6037,-1.4989,0;2.6325,-5.4777,0;3.5445,-10.5932,0;7.0215,-12.2405,0;7.9335,-17.356,0;.2468,-7.6623,0;6.1027,-8.6134,0;4.6359,-14.4252,0;9.2583,-16.2402,0;1.3627,-8.9871,0;7.2186,-9.9381,0;5.7518,-15.7499,0;1.8391,-3.8619,0;-.1497,-5.5372,0;.8707,-2.7105,0;-1.1198,-4.3871,0;-.4922,.9179,0;-.1728,1.4749,0;-.4925,.0864,0;2.8581,-9.2101,0;3.6229,-8.5659,0;5.7752,-11.3291,0;5.0104,-11.9733,0;7.2471,-15.973,0;8.012,-15.3287,0;-.1252,-1.8157,0;-1.0656,-1.4755,0;2.2138,-8.4453,0;2.9786,-7.8011,0;4.4265,-10.504,0;4.3662,-11.2085,0;6.6029,-15.2081,0;7.3677,-14.5639,0;2.3344,-7.0362,0;5.8355,-10.6246,0;6.7235,-13.7991,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.4279,-2.6737,0;.8155,-6.6813,0;5.0393,-9.0071,0;5.2046,-13.4441,0;9.5804,-16.6226,0;.9803,-9.3092,0;7.601,-9.616,0;5.3693,-16.072,0;
Duplicates	ChEBI17420
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17420.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17420.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17420.sdf